Crystal tensor properties of magnetic materials with and without spin-orbit coupling. Application of spin point groups as approximate symmetries (2502.03934v1)

Abstract: Spin space groups, formed by operations where the rotation of the spins is independent of the accompanying operation acting on the crystal structure, are appropriate groups to describe the symmetry of magnetic structures with null spin-orbit coupling. Their corresponding spin point groups are the symmetry groups to be considered for deriving the symmetry constraints on the form of the crystal tensor properties of such idealized structures. These groups can also be taken as approximate symmetries (with some restrictions) of real magnetic structures, where spin-orbit and magnetic anisotropy are however present. Here we formalize the invariance transformation properties that must satisfy the most important crystal tensors under a spin point group. This is done using modified Jahn symbols, which generalize those applicable to ordinary magnetic point groups [Gallego et al., Acta Cryst. (2019) A{\bf 75}, 438-447]. The analysis includes not only equilibrium tensors, but also transport, optical and non-linear optical susceptibility tensors. The constraints imposed by spin collinearity and coplanarity within the spin group formalism on a series of representative tensors are discussed and compiled. As illustrative examples, the defined tensor invariance equations have been applied to some known magnetic structures, showing the differences of the symmetry-adapted form of some relevant tensors, when considered under the constraints of its spin point group or its magnetic point group. This comparison, with the spin point group implying additional constraints in the tensor form, may allow to distinguish those magnetic-related properties that can be solely attributed to spin-orbit coupling from those that are expected to be present even under negligible spin-orbit effects.